【摘要】 使用基于密度泛函理论的第一性原理平面波赝势法,研究了Nb原子链的结构稳定性和电子结构性质.计算表明,Nb原子可以形成线性链,平面之字形,二聚化以及梯子形等一系列的一维链式结构.结果也显示,其中之字形结构最为稳定,其他结构均为亚稳的.通过第一性原理计算的电子结构和Jahn-Teller效应,讨论了这些结构的相对稳定性以及各链式结构的电子能带、态密度和电荷密度等性质.更多还原

【Abstract】 The structural stabilities and electronic structures of Nb atomic chains are studied by employing first-principles plane wave pseudopotential method based on the density functional theory. The calculations show that niobium can form planar chains in linear-, zigzag-, dimer- and ladder-form one-dimensional structures. The most stable one among the studied structures are the zigzag-form linear chain, and all the other structures are metastable. The relative structural stability, the electronic energy bands, the density of states and the charge densities are discussed based on the ab initio calculations and the Jahn-Teller effects.更多还原